N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H19N3OS2 — CID 3800653

IUPACN-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C18H19N3OS2/c1-10-6-4-7-13(11(10)2)20-17(22)15-12(3)19-18(23)21-16(15)14-8-5-9-24-14/h4-9,16H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyLRQARDBRBYBTLE-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.80
Rot. Bonds3

About N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3800653) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3800653
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC NameN-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccs2)NC(=S)N1
InChIInChI=1S/C18H19N3OS2/c1-10-6-4-7-13(11(10)2)20-17(22)15-12(3)19-18(23)21-16(15)14-8-5-9-24-14/h4-9,16H,1-3H3,(H,20,22)(H2,19,21,23)
InChIKeyLRQARDBRBYBTLE-UHFFFAOYSA-N
XLogP3.80
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3800653) is N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)C(c2cccs2)NC(=S)N1.
What is the InChIKey of N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is LRQARDBRBYBTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-10-6-4-7-13(11(10)2)20-17(22)15-12(3)19-18(23)21-16(15)14-8-5-9-24-14/h4-9,16H,1-3H3,(H,20,22)(H2,19,21,23).
What are the key properties of N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3800653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).